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mp2 - Online in the Cloud

Run mp2 in OnWorks free hosting provider over Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

This is the command mp2 that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

PROGRAM:

NAME


mp2 - Moller-Plesset Perburbation Theory

DESCRIPTION


The module determines the second-order Moller-Plesset energy and one-particle density
matrix (OPDM) for RHF, UHF, and ROHF (using semicanonical orbitals) references. Frozen
orbitals can be used when computing the energy but not the OPDM.

REFERENCES


Original Moller-Plesset paper:

1. C. Moller and M. S. Plesset, "Note on an Approximation Treatment for Many-Electron
Systems," Phys. Rev. 46, 618 (1934).

Open-Shell Perturbation Theory

1. T. D. Crawford, H. F. Schaefer, and T. J. Lee, "On the energy invariance of open-
shell perturbation theory with respect to unitary transformations of molecular
orbitals," J. Chem. Phys. 105, 1060 (1996).

MP(2) Gradient Theory:

1. M. Frisch, M. Head-Gordon, and J. Pople, "A Direct MP2 Gradient Method," Chem.
Phys. Lett. 166, 275 (1990).

2. I. Nielsen, "A new direct MP2 gradient algorithm with implementation on a massively
parallel computer," Chem. Phys. Lett. 255, 210 (1996).

INPUT FORMAT


Input for this program is read from the file input.dat. The following keywords are valid:

WFN = string
Specifies the type of wave function desired. The only valid entry at the present is
MP2. There is no default.

REFERENCE = string
Specifies the type of orbitals used for the single-determinant reference function.
Valid entries include RHF, UHF, and ROHF. There is no default.

PRINT = integer
Determines the verbosity of the output. A value of 0 (the default) specifies
minimal printing.

CACHETYPE= string
Selects the priority type for maintaining the automatic memory cache used by the
DPD codes. (See libdpd.html for further details.) A value of LOW (the default)
selects a "low priority" scheme in which the deletion of items from the cache is
based on pre-programmed priorities. A value of LRU selects a "least recently used"
scheme in which the oldest item in the cache will be the first one deleted.

CACHELEV= integer
Selects the level of automatic cacheing desired in the storage of various
amplitudes, integrals, and intermediates in the coupled cluster procedure. A value
of 0 retains no quantities in cache, while a level of 6 attempts to store all
quantities in cache. For particularly large calculations, a value of 0 may help
with certain types of memory problems. The default is 2, which means that all
four-index quantites with up to two virtual-orbital indices (e.g., <ij|ab>
integrals) may be held in the cache.

OPDM = boolean
If TRUE calculate the one-particle density matrix and make OPDM_WRITE default to
TRUE. The default value of OPDM is FALSE.

OPDM_WRITE = boolean
Flag for whether or not to write the one-particle density matrix to disk.

OPDM_PRINT = boolean
Flag for whether or not to print the one-particle density matrix.

10 August, 2003 mp2(1)

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